Literature DB >> 20726595

Systematic signatures for organic reactions.

James B Hendrickson1.   

Abstract

A signature for any reaction is defined by just the net change in bonding of the reacting atoms in the conversion of reactant to product structures. This reaction signature is both unique and definitive for any reaction and consists of a simple linear string of letters suitable to index every reaction in a reaction database for computer access. This allows daily entry of new reactions to be easily incorporated and later retrieved with all related reactions from the reaction database.

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Year:  2010        PMID: 20726595     DOI: 10.1021/ci1000482

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


  1 in total

1.  An intermediate level of abstraction for computational systems chemistry.

Authors:  Jakob L Andersen; Christoph Flamm; Daniel Merkle; Peter F Stadler
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2017-12-28       Impact factor: 4.226

  1 in total

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